16274
  -OEChem-09172018053D

 37 38  0     1  0  0  0  0  0999 V2000
    3.5525   -2.6077   -0.0990 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.5742    0.0711 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    0.5620   -0.0894 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    2.5635   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.9418    1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   -0.4690   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    1.8864   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    0.6312   -0.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -1.5123    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    0.7510    1.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.6714    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7993   -1.3822   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.5749   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    0.3709    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.9991    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4109   -0.2138    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    0.7001   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.8421    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -1.8911   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.0678   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.4339   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -0.4911    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -1.6260   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -2.3454    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -1.1946   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    0.5685   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -2.5156    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.5079    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031   -1.1075    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    0.2354    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    1.5466   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369    1.0412   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612    0.5282   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    1.9124    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -2.9629   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    1.7099    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.1027    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15861

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HGBFRHCDYZJRAO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)CC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)

> <INCHI_KEY>
HGBFRHCDYZJRAO-UHFFFAOYSA-N

> <FORMULA>
C11H16ClN3O4S2

> <MOLECULAR_WEIGHT>
353.84

> <EXACT_MASS>
353.0270761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010292586880918074

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7501517620874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0223759966666663

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78481750018186

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.066413813597212

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6159359204176704

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
81.57029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$